(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl](2,3,4,5-13C4,1-15N)pyrrolidine-2-carboxylic acid

• ChemBase ID: 136094
• Molecular Formular: C20H19NO4
• Molecular Mass: 343.32584309
• Monoisotopic Mass: 343.14521718
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)[15N]1[13CH2][13CH2][13CH2][13C@H]1[13C](=O)O
• Canonical SMILES: O[13C](=O)[13C@@H]1[13CH2][13CH2][13CH2][15N]1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO4/c22-19(23)18-10-5-11-21(18)20(24)25-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,22,23)/t18-/m0/s1/i5+1,10+1,11+1,18+1,19+1,21+1
• InChIKey: ZPGDWQNBZYOZTI-COMNNLFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl](2,3,4,5-^1^3C₄,1-^1^5N)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl](2,3,4,5-^1^3C₄,1-^1^5N)pyrrolidine-2-carboxylic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-proline-13C5,15N; L-Proline-13C5,15N, N-Fmoc derivative; Fmoc-Pro-OH-13C5,15N; N-(9-芴甲氧羰基)-L-脯氨酸-13C5,15N; L-脯氨酸-13C5,15N, N-Fmoc 衍生物; Fmoc-L-脯氨酸-13C5,15N

Database IDs

• CAS Number: 1217452-48-6
• MDL Number: MFCD08702954
• PubChem SID: 162230365
• PubChem CID: 45934248

CALCULATED PROPERTIES

• Acid pKa: 3.754516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5718478
• LogD (pH = 7.4): 0.03530121
• Log P: 3.3179827
• Molar Refractivity: 92.2662 cm^3
• Polarizability: 36.9484 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-118 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 343.23 by atom % calculation
• Empirical Formula (Hill Notation): 13C5C15H1915NO4

DETAILS

Sigma Aldrich - 651451

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.